N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H27ClN2O4S — CID 22549216

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1Cl
InChIInChI=1S/C26H27ClN2O4S/c1-15(2)14-29-24(22-10-7-11-34-22)23(16-8-5-6-9-17(16)26(29)31)25(30)28-19-12-18(27)20(32-3)13-21(19)33-4/h5-13,15,23-24H,14H2,1-4H3,(H,28,30)
InChIKeyGRMNHCJHARPYRW-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.99
Rot. Bonds7

About N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549216) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549216
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1Cl
InChIInChI=1S/C26H27ClN2O4S/c1-15(2)14-29-24(22-10-7-11-34-22)23(16-8-5-6-9-17(16)26(29)31)25(30)28-19-12-18(27)20(32-3)13-21(19)33-4/h5-13,15,23-24H,14H2,1-4H3,(H,28,30)
InChIKeyGRMNHCJHARPYRW-UHFFFAOYSA-N
XLogP5.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549216) is N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cc(OC)c(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GRMNHCJHARPYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-15(2)14-29-24(22-10-7-11-34-22)23(16-8-5-6-9-17(16)26(29)31)25(30)28-19-12-18(27)20(32-3)13-21(19)33-4/h5-13,15,23-24H,14H2,1-4H3,(H,28,30).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 499.03 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).